title: Application of double ionization state-specific equation of motion coupled cluster method to organic diradicals.
abstract: The state-specific equation of motion coupled cluster method is applied to three systems of diradical character: automerization of cyclobutadiene, singlet-triplet gaps of trimethylmethylene, and Bergman reaction. The aim of the paper is to assess the performance of the method and test numerically the importance of orbital optimization, three-body terms in transformed Hamiltonian, and the choice of cluster equations.
authors.affiliation: Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada.
authors.forename: Ondrej
authors.initials: O
authors.lastname: Demel
authors.forename: K R
authors.initials: KR
authors.lastname: Shamasundar
authors.forename: Liguo
authors.initials: L
authors.lastname: Kong
authors.forename: Marcel
authors.initials: M
authors.lastname: Nooijen